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Record Information
Version2.0
Created at2022-09-02 22:30:07 UTC
Updated at2022-09-02 22:30:07 UTC
NP-MRD IDNP0163771
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-hydroxy-n-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid
Description7-Hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 7-hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid.
Structure
Thumb
Synonyms
ValueSource
7-Hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidateGenerator
Chemical FormulaC43H55NO8
Average Mass713.9120 Da
Monoisotopic Mass713.39277 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1C(C)C(=O)OC1(C)C=CC=CC(C)=CC=CC(O)=CC(=O)C=CC=C(C)C=CC(C)N=C(O)C(C)CC=CCC(O)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49)
InChI KeyTXLZSYDNMDHWLZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Fatty amide
  • Fatty acyl
  • Gamma butyrolactone
  • Acryloyl-group
  • Tetrahydrofuran
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Lactone
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Enol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75300539
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]